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1.
Environ Res ; 216(Pt 2): 114423, 2023 Jan 01.
Artículo en Inglés | MEDLINE | ID: mdl-36228691

RESUMEN

Polycarboxylate (PCE) is a high performance superplasticizer for modern concrete. With the high quality sand becoming precious, more and more low quality sands are used in concrete. However, low quality sands generally contain a relatively high content of montmorillonite (MMT), which could seriously reduce the efficiency of PCE. In order to develop PCE suitable for concrete with low quality sands, the absorption behavior on MMT of PCE with different side chains and acid/ether ratio was investigated. In order to explore the effect of MMT on PCE, two macromonomers were selected, isoprene glycol ether 400(TPEG400) and isoprene glycol ether 2400 (TPEG2400), to synthesize six long and short side chain comb-type PCEs with acid-ether ratios of 1.5:1, 2.5:1 and 3.5:1, respectively. The MMT tolerance mechanism of comb-type PCE in MMT-containing cement slurry was examined by FT-IR, DLS, TOC and other analysis. The PCE with long side chain is much easier to be inserted into the layered structure of MMT, resulting in intercalation absorption. The absorption amount of two kinds of side chain PCE on the MMT particles decreased as the acid ether ratio increases. PCE with long side chains showed shear-thickening properties in MMT-containing cement slurry, on the contrary, short side chains showed shear-thinning properties.

2.
Drug Dev Res ; 84(6): 1127-1141, 2023 09.
Artículo en Inglés | MEDLINE | ID: mdl-37170788

RESUMEN

With the aim of developing cyclin-dependent kinase 2 (CDK2) inhibitors with strong antibreast cancer efficacy, new tricyclic and tetracyclic benzo[6,7]cycloheptane derivatives were synthesized. The newly synthesized tri- and tetracyclic derivatives were achieved from the reaction of 4-(4-morpholin-4-yl-phenyl)-1,3,4,5,6,7-hexahydro-benzo[6,7]cyclohepta[1,2-d]pyrimidine-2-thione (5) with α-haloketone derivatives as hydrazonyl chlorides, phenacyl bromide derivatives, chloroacetone, and ethyl substituted acetate derivatives. The MCF-7 and MDA-MB-231 breast cancer cell lines were utilized to examine the anticancer properties. Compounds 5 and 8 were shown to be the most effective, with half-maximal inhibitory concentration (IC50 ) values between 5.73 and 9.11 µM, which are on the level with doxorubicin. Mechanistic studies showed that 5 and 8 caused tumor cell death by inducing apoptosis and they also produced cancer arrest in the S phase of the cell cycle. In addition, compounds 5 and 8 showed strong anti-CDK2 action (IC50 = 0.112 and 0.18 µM, respectively) comparable to roscovitine (IC50 = 0.127 µM). Moreover, the docking result demonstrated that derivatives 5 and 8 fit into the CDK2 active site in the proper orientation.


Asunto(s)
Antineoplásicos , Estructura Molecular , Antineoplásicos/química , Inhibidores de Proteínas Quinasas/farmacología , Fosforilación , Morfolinas/farmacología , Ensayos de Selección de Medicamentos Antitumorales , Simulación del Acoplamiento Molecular , Proliferación Celular , Relación Estructura-Actividad , Línea Celular Tumoral , Apoptosis
3.
Molecules ; 27(19)2022 Sep 28.
Artículo en Inglés | MEDLINE | ID: mdl-36234955

RESUMEN

By using the chemical bath deposition approach, binary bismuth sulphides (Bi2S3) and chromium-doped ternary bismuth sulphides (Bi2-xCrxS3) thin films were effectively produced, and their potential for photovoltaic applications was examined. Structural elucidation revealed that Bi2S3 deposited by this simple and cost-effective method retained its orthorhombic crystal lattice by doping up to 3 at.%. The morphological analysis confirmed the crack-free deposition, hence making them suitable for solar cell applications. Optical analysis showed that deposited thin films have a bandgap in the range of 1.30 to 1.17 eV, values of refractive index (n) from 2.9 to 1.3, and an extinction coefficient (k) from 1.03 to 0.3. From the Hall measurements, it followed that the dominant carriers in all doped and undoped samples are electrons, and the carrier density in doped samples is almost two orders of magnitude larger than in Bi2S3. Hence, this suggests that doping is an effective tool to improve the optoelectronic behavior of Bi2S3 thin films by engineering the compositional, structural, and morphological properties.

4.
Molecules ; 27(19)2022 Oct 04.
Artículo en Inglés | MEDLINE | ID: mdl-36235098

RESUMEN

Amylase and glucosidase enzymes are the primary harmful source in the development of the chronic condition known as diabetes mellitus. The main function of these enzymes is to break the macromolecules into simple sugar units which are directly involved in the solubility of blood, hence increasing blood glucose levels. To overcome this effect, there is a need for a potent and effective inhibitor that inhibits the conversion of macromolecules of sugar into its smaller units. In this regard, we synthesized thiazolidinone-based indole derivatives (1−20). The synthesized derivatives were evaluated for α-amylase and α-glucosidase inhibitory activity. Different substituted derivatives were found with moderate to good potentials having IC50 values ranging, for α-amylase, from 1.50 ± 0.05 to 29.60 ± 0.40 µM and, for α-glucosidase, from IC50 = 2.40 ± 0.10 to 31.50 ± 0.50 µM. Among the varied substituted compounds, the most active analogs four (1.80 ± 0.70 and 2.70 ± 0.70), five (1.50 ± 0.05 and 2.40 ± 0.10, respectively) of the series showed few folds better inhibitory activity than standard drug acarbose (IC50 = 10.20 ± 0.10 and 11.70 ± 0.10 µM, respectively). Moreover, structure−activity relationship (SAR) was established and binding interactions were analyzed for ligands and proteins (α-amylase and α-glucosidase) through a molecular docking study.


Asunto(s)
Glucosidasas , alfa-Glucosidasas , Acarbosa , Amilasas/metabolismo , Glucemia , Glucosidasas/metabolismo , Inhibidores de Glicósido Hidrolasas/química , Indoles/química , Indoles/farmacología , Ligandos , Simulación del Acoplamiento Molecular , Estructura Molecular , Receptores de Droga , Relación Estructura-Actividad , alfa-Amilasas , alfa-Glucosidasas/metabolismo
5.
Molecules ; 27(19)2022 Oct 10.
Artículo en Inglés | MEDLINE | ID: mdl-36235294

RESUMEN

Common methodologies such as liquid-liquid extraction and solid-phase extraction are applied for the extraction of opioids from biological specimens i.e., blood and urine. Techniques including LC-MS/LC-MSMS, GC-MS, etc. are used for qualitative or quantitative determination of opioids. The goal of the present work is to design a green, economic, rugged, and simple extraction technique for famous opioids in human blood and urine and their simultaneous quantification by GC-MS equipped with an inert plus electron impact (EI) ionization source at SIM mode to produce reproducible and efficient results. Morphine, codeine, 6-acetylmorphine, nalbuphine, tramadol and dextromethorphan were selected as target opioids. Anhydrous Epsom salt was applied for dSPE of opioids from blood and urine into acetonitrile extraction solvent with the addition of sodium phosphate buffer (pH 6) and n-hexane was added to remove non-polar interfering species from samples. BSTFA was used as a derivatizing agent for GC-MS. Following method validation, the LOD/LLOQ and ULOQ were determined for morphine, codeine, nal-buphine, tramadol, and dextromethorphan at 10 ng/mL and 1500 ng/mL, respectively, while the LOD/LLOQ and ULOQ were determined for 6-acetylmorphine at 5 ng/mL and 150 ng/mL, respectively. This method was applied to real blood and urine samples of opioid abusers and the results were found to be reproducible with true quantification.


Asunto(s)
Nalbufina , Tramadol , Acetonitrilos , Analgésicos Opioides , Codeína/análisis , Dextrometorfano , Cromatografía de Gases y Espectrometría de Masas/métodos , Humanos , Morfina/análisis , Derivados de la Morfina/orina , Extracción en Fase Sólida/métodos , Solventes , Detección de Abuso de Sustancias/métodos
6.
Molecules ; 27(21)2022 Oct 29.
Artículo en Inglés | MEDLINE | ID: mdl-36364195

RESUMEN

The current study was conducted to obtain hybrid analogues of indole-based thiadiazole derivatives (1-16) in which a number of reaction steps were involved. To examine their biological activity in the presence of the reference drug Donepezil (0.21 ± 0.12 and 0.30 ± 0.32 M, respectively), the inhibitory potentials of AChE and BuChE were determined for these compounds. Different substituted derivatives showing a varied range of inhibitory profiles, when compared to the reference drug, analogue 8 was shown to have potent activity, with IC50 values for AchE 0.15 ± 0.050 M and BuChE 0.20 ± 0.10, respectively, while other substituted compounds displayed good to moderate potentials. Varied spectroscopic techniques including 1H, 13CNMR and HREI-MS were used to identify the basic skeleton of these compounds. Furthermore, all analogues have a known structure-activity relationship (SAR), and molecular docking investigations have verified the binding interactions of molecule to the active site of enzymes.


Asunto(s)
Acetilcolinesterasa , Tiadiazoles , Acetilcolinesterasa/metabolismo , Simulación del Acoplamiento Molecular , Inhibidores de la Colinesterasa/química , Tiadiazoles/farmacología , Tiadiazoles/química , Estructura Molecular , Relación Estructura-Actividad , Indoles/farmacología
7.
Molecules ; 27(20)2022 Oct 15.
Artículo en Inglés | MEDLINE | ID: mdl-36296515

RESUMEN

The disposal of dyes and organic matter into water bodies has become a significant source of pollution, posing health risks to humans worldwide. With rising water demands and dwindling supplies, these harmful compounds must be isolated from wastewater and kept out of the aquatic environment. In the research presented here, hydrothermal synthesis of manganese-doped zinc ferrites' (Mn-ZnFe2O4) nanoparticles (NPs) and their nanocomposites (NCs) with sulfur-doped graphitic carbon nitride (Mn-ZnFe2O4/S-g-C3N4) are described. The samples' morphological, structural, and bonding features were investigated using SEM, XRD, and FTIR techniques. A two-phase photocatalytic degradation study of (0.5, 1, 3, 5, 7, 9, and 11 wt.%) Mn-doped ZnFe2O4 NPs and Mn-ZnFe2O4/(10, 30, 50, 60, and 70 wt.%) S-g-C3N4 NCs against MB was carried out to find the photocatalyst with maximum efficiency. The 9% Mn-ZnFe2O4 NPs and Mn-ZnFe2O4/50% S-g-C3N4 NCs exhibited the best photocatalyst efficiency in phase one and phased two, respectively. The enhanced photocatalytic activity of the Mn-ZnFe2O4/50% S-g-C3N4 NCs could be attributed to synergistic interactions at the Mn-ZnFe2O4/50% S-g-C3N4 NCs interface that resulted in a more effective transfer and separation of photo-induced charges. Therefore, it is efficient, affordable, and ecologically secure to modify ZnFe2O4 by doping with Mn and homogenizing with S-g-C3N4. As a result, our current research suggests that the synthetic ternary hybrid Mn-ZnFe2O4/50% S-g-C3N4 NCs may be an effective photocatalytic system for degrading organic pollutants from wastewater.


Asunto(s)
Contaminantes Ambientales , Aguas Residuales , Humanos , Catálisis , Manganeso , Colorantes , Azufre , Agua , Zinc
8.
Molecules ; 27(20)2022 Oct 17.
Artículo en Inglés | MEDLINE | ID: mdl-36296569

RESUMEN

Tungsten trioxide (WO3) is mainly studied as an electrochromic material and received attention due to N-type oxide-based semiconductors. The magnetic, structural, and optical behavior of pristine WO3 and gadolinium (Gd)-doped WO3 are being investigated using density functional theory. For exchange-correlation potential energy, generalized gradient approximation (GGA+U) is used in our calculations, where U is the Hubbard potential. The estimated bandgap of pure WO3 is 2.5 eV. After the doping of Gd, some states cross the Fermi level, and WO3 acts as a degenerate semiconductor with a 2 eV bandgap. Spin-polarized calculations show that the system is antiferromagnetic in its ground state. The WO3 material is a semiconductor, as there is a bandgap of 2.5 eV between the valence and conduction bands. The Gd-doped WO3's band structure shows few states across the Fermi level, which means that the material is metal or semimetal. After the doping of Gd, WO3 becomes the degenerate semiconductor with a bandgap of 2 eV. The energy difference between ferromagnetic (FM) and antiferromagnetic (AFM) configurations is negative, so the Gd-doped WO3 system is AFM. The pure WO3 is nonmagnetic, where the magnetic moment in the system after doping Gd is 9.5599575 µB.

9.
Molecules ; 27(20)2022 Oct 21.
Artículo en Inglés | MEDLINE | ID: mdl-36296720

RESUMEN

A unique series of sulphonamide derivatives was attempted to be synthesized in this study using a new and effective method. All of the synthesized compounds were verified using several spectroscopic methods, including FTIR, 1H-NMR, 13C-NMR, and HREI-MS, and their binding interactions were studied using molecular docking. The enzymes urease and α-glucosidase were evaluated against each derivative (1-15). When compared to their respective standard drug such as acarbose and thiourea, almost all compounds were shown to have excellent activity. Among the screened series, analogs 5 (IC50 = 3.20 ± 0.40 and 2.10 ± 0.10 µM) and 6 (IC50 = 2.50 ± 0.40 and 5.30 ± 0.20 µM), emerged as potent molecules when compared to the standard drugs acarbose (IC50 = 8.24 ± 0.08 µM) and urease (IC50 = 7.80 ± 0.30). Moreover, an anti-microbial study also demonstrated that analogs 5 and 6 were found with minimum inhibitory concentrations (MICs) in the presence of standard drugs streptomycin and terinafine.


Asunto(s)
Ureasa , alfa-Glucosidasas , alfa-Glucosidasas/metabolismo , Simulación del Acoplamiento Molecular , Benceno , Hidrazinas , Derivados del Benceno , Acarbosa/farmacología , Relación Estructura-Actividad , Tiourea/química , Sulfanilamida , Estreptomicina , Inhibidores Enzimáticos/farmacología , Inhibidores Enzimáticos/química , Estructura Molecular , Inhibidores de Glicósido Hidrolasas/farmacología , Inhibidores de Glicósido Hidrolasas/química
10.
Molecules ; 27(22)2022 Nov 08.
Artículo en Inglés | MEDLINE | ID: mdl-36431778

RESUMEN

In the present work, sulfur-doped manganese ferrites S@Mn(Fe2O4) nanoparticles were prepared by using the sol-gel and citrate method. The concentration of sulfur varied from 1 to 7% by adding Na2S. The samples were characterized by performing Fourier Transformed Infrared Spectroscopy (FTIR), Energy Dispersive X-ray (EDX), X-ray diffraction (XRD), Scanning Electron Microscopy (SEM) and Ultraviolet-Visible spectroscopy (UV-Visible). The synthesized sulfur-doped manganese ferrites were applied to evaluate the photocatalytic degradation of the dyes. Further, the degradation studies revealed that the nanoparticles successfully degraded the methylene blue dye by adding a 0.006 g dose under the sunlight. The sulfur-doped manganese ferrite nanoparticles containing 3% sulfur completely degraded the dye in 2 h and 15 min in aqueous medium. Thus, the ferrite nanoparticles were found to be promising photocatalyst materials and could be employed for the degradation of other dyes in the future.


Asunto(s)
Nanopartículas , Luz Solar , Manganeso/química , Catálisis , Nanopartículas/química , Colorantes/química , Cationes , Azufre
11.
Molecules ; 27(17)2022 Aug 26.
Artículo en Inglés | MEDLINE | ID: mdl-36080245

RESUMEN

The synthesis of MMT and poly(o-anisidine) (MMT/POA) clay nanocomposites was carried out by using the chemical oxidative polymerization of POA and MMT clay with POA, respectively. By maintaining the constant concentration of POA, different percentage loads of MMT clay were used to determine the effect of MMT clay on the properties of POA. The interaction between POA and MMT clay was investigated by FTIR spectroscopy, and, to reveal the complete compactness and homogeneous distribution of MMT clay in POA, were assessed by using scanning-electron-microscope (SEM) analysis. The UV-visible spectrum was studied for the optical and absorbance properties of MMT/POA ceramic nanocomposites. Furthermore, the horizontal burning test (HBT) demonstrated that clay nanofillers inhibit POA combustion.


Asunto(s)
Retardadores de Llama , Nanocompuestos , Compuestos de Anilina , Bentonita/química , Arcilla , Nanocompuestos/química
12.
Heliyon ; 10(1): e23222, 2024 Jan 15.
Artículo en Inglés | MEDLINE | ID: mdl-38163229

RESUMEN

The ongoing challenge of managing coronaviruses, particularly SARS-CoV-2, necessitates the development of effective antiviral agents. This study introduces Lactulose octasulfate (LOS), a sulfated disaccharide, demonstrating significant antiviral activity against key coronaviruses including SARS-CoV-2, SARS-CoV, and MERS-CoV. We hypothesize LOS operates extracellularly, targeting the ACE2-S-protein axis, due to its low cellular permeability. Our investigation combines biolayer interferometry (BLI), isothermal titration calorimetry (ITC)-based experiments with in silico studies, revealing LOS's ability to reduce SARS-CoV-2's RBD's affinity for ACE2 in a dose-dependent manner, and bind tightly to ACE2 without inhibiting its enzymatic activity. Gaussian accelerated molecular dynamics simulations (GaMD) further supported these findings, illustrating LOS's potential as a broad-spectrum antiviral agent against current and future coronavirus strains, meriting in vivo and clinical exploration.

13.
Int J Biol Macromol ; 248: 125818, 2023 Sep 01.
Artículo en Inglés | MEDLINE | ID: mdl-37473891

RESUMEN

The present study aimed to characterize the possible binding sites on the SARS CoV-2 RBD-ACE2 complex and to highlight sulfated oligosaccharides as potential anti-SARS CoV-2 via inducing RBD-ACE2 complex destabilization and dissociation. By combining pharmacophore-based and structural-based virtual screening approaches we were able to discover raffinose sulfate (RS) as a potential antiviral sulfated oligosaccharide against two SARS CoV-2 variants (i.e., wild type and Omicron) (IC50 = 4.45 ± 0.28 µM and 4.65 ± 0.32 µM, respectively). Upon MD simulation, RS was able to establish stable binding at the RBD-ACE2 interface inducing a rapid dissociation. Accordingly, and by using bio-layer interferometry (BLI) assays, RS was able to significantly weaken the affinity between RBD (of both variants) and ACE2. Additionally, we found that RS has a poor cellular permeability indicating that its interaction with the RBD-ACE2 complex may be the main mechanism by which it mediates its antiviral activity against SARS CoV-2. Despite its proposed interaction with the RBD-ACE2 complex, RS did not show any inhibitory activity against ACE2 catalytic activity. In light of these findings, the RS scaffold can be further developed into a novel anti-SARS CoV-2 drug with improved activity and tolerability in comparison with other sulfated polysaccharides e.g., heparin and heparan.


Asunto(s)
Enzima Convertidora de Angiotensina 2 , COVID-19 , Humanos , Rafinosa , Sulfatos , Antivirales/farmacología , Unión Proteica
14.
Acta Trop ; 237: 106735, 2023 Jan.
Artículo en Inglés | MEDLINE | ID: mdl-36341780

RESUMEN

Two environmental problems exist in some tropical and subtropical areas: the Aedes aegypti (L.) (Ae. aegypti) mosquito and thousands of tons of heavy oil fly ash (HOFA) from power plants. Herein, micro/nanoparticles of HOFA have been utilized as a larvicide against Ae. aegypti without any chemical or biological additive materials. We estimated the accumulative mortalities in the third instar after 24/48 h (h). We found that after 24 h of exposing the larvae to the HOFA microsized, the LC50 and LC90 were 0.55 and 4.87 mg/ml, respectively, while they were 0.10 and 0.36 mg/ml after 48 h. At the same time, the LC50 and LC90 were respectively 0.12 and 0.60 mg/ml after 24 h exposing the larvae to the HOFA nanosized, and they were 0.06 and 0.23 mg/ml after 48 h. These results showed that the HOFA nanoparticles as larvicides were more effective than HOFA microparticles. The microscopy images also revealed deformations such as pigmentations, segment shrinkage, larva swelling, segment body contraction, siphon swelling, intermediate stage, head deformations, and thorax swelling in the larvae exposed to the HOFA. These deformations could indicate alterations in the hormones that control the biochemistry of the larvae body. The findings of this study could suggest the possibility of using HOFA, particularly in nanosized, as a promising larvicide against the Ae. aegypti mosquito.


Asunto(s)
Aedes , Insecticidas , Animales , Ceniza del Carbón/farmacología , Insecticidas/farmacología , Hojas de la Planta , Extractos Vegetales/farmacología , Larva
15.
Polymers (Basel) ; 15(3)2023 Jan 29.
Artículo en Inglés | MEDLINE | ID: mdl-36771985

RESUMEN

Immobilization of microbial cells for the production of industrially important enzymes has been reported to offer the advantages of recyclability, higher yields and cost effectiveness. The search for an appropriate matrix that is affordable and easy to prepare is a significant topic in microbial biotechnology. Here, an abundant type of agro-industrial waste-corncob-was utilized as an immobilization matrix for the production of xylanase from an indigenous yeast strain, Saccharomyces cerevisiae MK-157. This is the first report describing xylanase production from immobilized S. cerevisiae. To render the corncob matrix more porous, alkaline pretreatment was undertaken and yeast cells were immobilized on the matrix by cultivating at 30 °C for 48 h in Sabouraud dextrose broth. After incubation, the immobilized matrix was transferred to mineral salt medium containing 1% xylan and incubated at 30 °C for 24 h. Xylanase production was determined in cell-free culture supernatant and the matrix was recycled for up to seven cycles. Moreover, xylanase-mediated saccharification was carried out using sugarcane bagasse as a substrate and the release of reducing sugars was monitored. The results showed that the immobilized yeast produced 4.97 IU mL-1 xylanase in the first production cycle, indicating a >tenfold increase compared to the free cells. Xylanase production further increased to its maximum levels (9.23 IU mL-1) in the fourth production cycle. Nonetheless, the cells retained 100% productivity for up to seven cycles. The volumetric and specific productivity of xylanase were also the highest in the fourth cycle. Scanning electron microscopy images revealed the rough surface of the untreated corncob, which became more porous after alkaline pretreatment. Immobilized yeast cells were also visible on the corncob pieces. The saccharification of a natural resource-sugarcane bagasse-using xylanase preparation yielded 26 mg L-1 of reducing sugars. Therefore, it can be concluded that yeast strains can yield sufficient quantities of xylanase, allowing possible biotechnological applications. Moreover, corncob can serve as a cost-effective matrix for industrially important yeast strains.

16.
Polymers (Basel) ; 15(14)2023 Jul 16.
Artículo en Inglés | MEDLINE | ID: mdl-37514447

RESUMEN

Currently, wastewater containing high urea levels poses a significant risk to human health. Else, electrocatalytic methodologies have the potential to transform urea present in urea-rich wastewater into hydrogen, thereby contributing towards environmental conservation and facilitating the production of sustainable energy. The characterization of the NiCo2O4@chitosan catalyst was performed by various analytical techniques, including scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). Furthermore, the activity of electrodes toward urea removal was investigated by several electrochemical techniques. As a function of current density, the performance of the modified NiCo2O4@chitosan surface was employed to remove urea using electrochemical oxidation. Consequently, the current density measurement was 43 mA cm-2 in a solution of 1.0 M urea and 1.0 M KOH. Different kinetic characteristics were investigated, including charge transfer coefficient (α), Tafel slope (29 mV dec-1), diffusion coefficient (1.87 × 10-5 cm2 s-1), and surface coverage 4.29 × 10-9 mol cm-2. The electrode showed high stability whereas it lost 10.4% of its initial current after 5 h of urea oxidation.

17.
J Biomol Struct Dyn ; 41(18): 8738-8750, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-36300501

RESUMEN

Dengue virus has emerged as infectious mosquito borne disease involved in lowering platelets and white blood cells (WBC) count particularly. The genome structure is based on several structural and non-structural proteins essential for viral replication and progeny. One of the major proteins of replication is non-structural protein 3 (NS3) that transforms polyproteins into functional proteins with a cofactor non-structural protein (NS2B). Heat Shock Protein 70 (HSP70), is a human protein that assists in replication, viral entry and virion synthesis. Therefore, to inhibit the spread of dengue infection, there is a need of antivirals targeting replication proteins and other human proteins that help in dengue virus multiplication. By systemic approach based on molecular docking, ADMET (absorption, distribution, metabolism, excretion and toxicity) properties and molecular dynamic simulation (MD), potent inhibitors can be predicted. Inhibition of NS2B/NS3 dengue and HSP70 proteins involved in multiple steps in dengue virus progression can be prevented by using different phytochemicals. Molecular docking was performed using AutoDock Vina, PatchDock, and SwissDock. Interactions of obtained complex were observed in PyMOL and PLIP. Validation was checked by PROCHEK, simulation was performed using iMODS followed by preclinical testing by admetSAR. Ladanein, a flavonoid of Orthosiphon aristatus, was obtained as the lead compound to inhibit major replication protein of dengue virus with inhibitory potential against HSP70 protein. In summary, various in silico approaches were used to obtain the best phytochemical having anti-dengue potential.Communicated by Ramaswamy H. Sarma.

18.
Polymers (Basel) ; 15(10)2023 May 18.
Artículo en Inglés | MEDLINE | ID: mdl-37242932

RESUMEN

Nanoparticles of ZnO-Chitosan (Zn-Chit) composite were prepared using precipitation methods. Several analytical techniques, such as scanning electron microscope (SEM), transmitted electron microscope (TEM), powder X-ray diffraction (XRD), infrared spectroscopy (IR), and thermal analysis, were used to characterize the prepared composite. The activity of the modified composite was investigated for nitrite sensing and hydrogen production applications using various electrochemical techniques. A comparative study was performed for pristine ZnO and ZnO loaded on chitosan. The modified Zn-Chit has a linear range of detection 1-150 µM and a limit of detection (LOD) = 0.402 µM (response time ~3 s). The activity of the modified electrode was investigated in a real sample (milk). Furthermore, the anti-interference capability of the surface was utilized in the presence of several inorganic salts and organic additives. Additionally, Zn-Chit composite was employed as an efficient catalyst for hydrogen production in an acidic medium. Thus, the electrode showed long-term stability toward fuel production and enhanced energy security. The electrode reached a current density of 50 mA cm-2 at an overpotential equal to -0.31 and -0.2 V (vs. RHE) for GC/ZnO and GC/Zn-Chit, respectively. Electrode durability was studied for long-time constant potential chronoamperometry for 5 h. The electrodes lost 8% and 9% of the initial current for GC/ZnO and GC/Zn-Chit, respectively.

19.
Polymers (Basel) ; 15(7)2023 Apr 06.
Artículo en Inglés | MEDLINE | ID: mdl-37050419

RESUMEN

A modified electrode with conducting polymer (Polyaniline) and NiO nanoflowers was prepared to detect nitrite ions in drinking water. A simple method was used to prepare the NiO nanoflower (NiOnF). Several techniques characterized the as-prepared NiOnF to determine the chemical structure and surface morphology of the NiO, such as XRD, XPS, FT-IR, and TGA. The activity of the electrode toward nitrite sensing was investigated over a wide range of pH (i.e., 2 to 10). The amperometry method was used to determine the linear detection range and limit. Accordingly, the modified electrode GC/PANI/NiOnf showed a linear range of detection at 0.1-1 µM and 1-500 µM. At the same time, the limit of detection (LOD) was 9.7 and 64 nM for low and high concentrations, respectively. Furthermore, the kinetic characteristics of nitrite, such as diffusion and transport coefficients, were investigated in various media. Moreover, the charge transfer resistance was utilized for nitrite electrooxidation in different pH values by the electrochemical impedance technique (EIS). The anti-interfering criteria of the modified surfaces were utilized in the existence of many interfering cations in water (e.g., K+, Na+, Cu2+, Zn2+, Ba2+, Ca2+, Cr2+, Cd2+, Pd2+). A real sample of the Nile River was spiked with nitrite to study the activity of the electrode in a real case sample (response time ~4 s). The interaction between nitrite ions and NiO{100} surface was studied using DFT calculations as a function of adsorption energy.

20.
Nanomaterials (Basel) ; 13(19)2023 Sep 26.
Artículo en Inglés | MEDLINE | ID: mdl-37836284

RESUMEN

Energy storage applications received great attention due to environmental aspects. A green method was used to prepare a composite of nickel-iron-based spinel oxide nanoparticle@CNT. The prepared materials were characterized by different analytical methods like X-ray diffraction, X-ray photon spectroscopy (XPS), scanning electron microscopy (SEM), and transmitted electron microscopy (TEM). The synergistic effect between nickel-iron oxide and carbon nanotubes was characterized using different electrochemical methods like cyclic voltammetry (CV), galvanostatic charging/discharging (GCD), and electrochemical impedance spectroscopy (EIS). The capacitances of the pristine NiFe2O4 and NiFe2O4@CNT were studied in different electrolyte concentrations. The effect of OH- concentrations was studied for modified and non-modified surfaces. Furthermore, the specific capacitance was estimated for pristine and modified NiFe2O4 at a wide current range (5 to 17 A g-1). Thus, the durability of different surfaces after 2000 cycles was studied, and the capacitance retention was estimated as 78.8 and 90.1% for pristine and modified NiFe2O4. On the other hand, the capacitance rate capability was observed as 65.1% (5 to 17 A g-1) and 62.4% (5 to 17 A g-1) for NiFe2O4 and NiFe2O4@CNT electrodes.

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